N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C26H26F3N5O2 — CID 67011239

IUPACN-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCC(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIInChI=1S/C26H26F3N5O2/c1-18(19-7-3-2-4-8-19)17-30-24(35)22-11-12-23(32-31-22)33-13-15-34(16-14-33)25(36)20-9-5-6-10-21(20)26(27,28)29/h2-12,18H,13-17H2,1H3,(H,30,35)
InChIKeyAXJYGGLVVOCLNI-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.99
Rot. Bonds6

About N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 67011239) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID67011239
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC NameN-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCC(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1
InChIInChI=1S/C26H26F3N5O2/c1-18(19-7-3-2-4-8-19)17-30-24(35)22-11-12-23(32-31-22)33-13-15-34(16-14-33)25(36)20-9-5-6-10-21(20)26(27,28)29/h2-12,18H,13-17H2,1H3,(H,30,35)
InChIKeyAXJYGGLVVOCLNI-UHFFFAOYSA-N
XLogP3.99
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 67011239) is N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is CC(CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)c1ccccc1.
What is the InChIKey of N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is AXJYGGLVVOCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-18(19-7-3-2-4-8-19)17-30-24(35)22-11-12-23(32-31-22)33-13-15-34(16-14-33)25(36)20-9-5-6-10-21(20)26(27,28)29/h2-12,18H,13-17H2,1H3,(H,30,35).
What are the key properties of N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 67011239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).